USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 141 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 GLN : amide:sc= -0.176 X(o=-1.2,f=-0.71) USER MOD Set 1.2: A 11 HIS : no HD1:sc= -1.02 X(o=-1.2,f=-0.71) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ASP A 2 -2.266 -5.346 -3.863 1.00 1.00 N ATOM 18 CA ASP A 2 -2.792 -5.671 -2.542 1.00 1.00 C ATOM 19 C ASP A 2 -3.839 -4.646 -2.104 1.00 1.00 C ATOM 20 O ASP A 2 -3.612 -3.438 -2.200 1.00 1.00 O ATOM 21 CB ASP A 2 -1.656 -5.731 -1.520 1.00 1.00 C ATOM 22 CG ASP A 2 -1.291 -7.154 -1.142 1.00 1.00 C ATOM 23 OD1 ASP A 2 -2.206 -7.925 -0.783 1.00 1.00 O ATOM 24 OD2 ASP A 2 -0.092 -7.497 -1.207 1.00 1.00 O ATOM 0 HA ASP A 2 -3.271 -6.648 -2.598 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -0.778 -5.230 -1.927 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -1.948 -5.184 -0.624 1.00 1.00 H new ATOM 29 N PRO A 3 -5.001 -5.112 -1.612 1.00 1.00 N ATOM 30 CA PRO A 3 -6.077 -4.225 -1.158 1.00 1.00 C ATOM 31 C PRO A 3 -5.629 -3.312 -0.031 1.00 1.00 C ATOM 32 O PRO A 3 -6.016 -2.147 0.037 1.00 1.00 O ATOM 33 CB PRO A 3 -7.166 -5.187 -0.667 1.00 1.00 C ATOM 34 CG PRO A 3 -6.467 -6.484 -0.442 1.00 1.00 C ATOM 35 CD PRO A 3 -5.358 -6.531 -1.452 1.00 1.00 C ATOM 0 HA PRO A 3 -6.414 -3.559 -1.953 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -7.628 -4.824 0.251 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -7.962 -5.291 -1.405 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -6.074 -6.546 0.573 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -7.150 -7.324 -0.571 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -4.514 -7.123 -1.098 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -5.686 -6.974 -2.392 1.00 1.00 H new ATOM 43 N CYS A 4 -4.807 -3.857 0.845 1.00 1.00 N ATOM 44 CA CYS A 4 -4.286 -3.105 1.979 1.00 1.00 C ATOM 45 C CYS A 4 -3.434 -1.936 1.494 1.00 1.00 C ATOM 46 O CYS A 4 -3.777 -0.774 1.712 1.00 1.00 O ATOM 47 CB CYS A 4 -3.481 -4.038 2.898 1.00 1.00 C ATOM 48 SG CYS A 4 -2.045 -3.274 3.728 1.00 1.00 S ATOM 0 H CYS A 4 -4.482 -4.823 0.796 1.00 1.00 H new ATOM 0 HA CYS A 4 -5.118 -2.695 2.551 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -4.151 -4.435 3.661 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -3.130 -4.886 2.309 1.00 1.00 H new ATOM 53 N GLU A 5 -2.330 -2.250 0.826 1.00 1.00 N ATOM 54 CA GLU A 5 -1.442 -1.220 0.301 1.00 1.00 C ATOM 55 C GLU A 5 -2.211 -0.277 -0.618 1.00 1.00 C ATOM 56 O GLU A 5 -1.871 0.898 -0.741 1.00 1.00 O ATOM 57 CB GLU A 5 -0.271 -1.856 -0.450 1.00 1.00 C ATOM 58 CG GLU A 5 0.464 -2.916 0.354 1.00 1.00 C ATOM 59 CD GLU A 5 0.895 -4.096 -0.494 1.00 1.00 C ATOM 60 OE1 GLU A 5 1.423 -3.870 -1.602 1.00 1.00 O ATOM 61 OE2 GLU A 5 0.702 -5.248 -0.049 1.00 1.00 O ATOM 0 H GLU A 5 -2.029 -3.206 0.636 1.00 1.00 H new ATOM 0 HA GLU A 5 -1.045 -0.645 1.138 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.642 -2.304 -1.372 1.00 1.00 H new ATOM 0 HB3 GLU A 5 0.434 -1.075 -0.736 1.00 1.00 H new ATOM 0 HG2 GLU A 5 1.342 -2.469 0.821 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -0.181 -3.268 1.159 1.00 1.00 H new ATOM 68 N GLU A 6 -3.262 -0.796 -1.251 1.00 1.00 N ATOM 69 CA GLU A 6 -4.087 0.008 -2.144 1.00 1.00 C ATOM 70 C GLU A 6 -4.899 1.023 -1.347 1.00 1.00 C ATOM 71 O GLU A 6 -4.870 2.223 -1.627 1.00 1.00 O ATOM 72 CB GLU A 6 -5.022 -0.887 -2.960 1.00 1.00 C ATOM 73 CG GLU A 6 -4.518 -1.174 -4.365 1.00 1.00 C ATOM 74 CD GLU A 6 -5.110 -0.237 -5.399 1.00 1.00 C ATOM 75 OE1 GLU A 6 -6.347 -0.247 -5.571 1.00 1.00 O ATOM 76 OE2 GLU A 6 -4.336 0.507 -6.037 1.00 1.00 O ATOM 0 H GLU A 6 -3.560 -1.767 -1.161 1.00 1.00 H new ATOM 0 HA GLU A 6 -3.430 0.544 -2.829 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -5.159 -1.831 -2.433 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -6.001 -0.412 -3.024 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -3.432 -1.088 -4.382 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -4.761 -2.203 -4.631 1.00 1.00 H new ATOM 83 N VAL A 7 -5.609 0.527 -0.338 1.00 1.00 N ATOM 84 CA VAL A 7 -6.420 1.378 0.519 1.00 1.00 C ATOM 85 C VAL A 7 -5.531 2.342 1.287 1.00 1.00 C ATOM 86 O VAL A 7 -5.924 3.466 1.593 1.00 1.00 O ATOM 87 CB VAL A 7 -7.252 0.543 1.508 1.00 1.00 C ATOM 88 CG1 VAL A 7 -7.915 1.429 2.554 1.00 1.00 C ATOM 89 CG2 VAL A 7 -8.291 -0.284 0.764 1.00 1.00 C ATOM 0 H VAL A 7 -5.637 -0.463 -0.095 1.00 1.00 H new ATOM 0 HA VAL A 7 -7.105 1.939 -0.117 1.00 1.00 H new ATOM 0 HB VAL A 7 -6.577 -0.137 2.028 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -8.496 0.811 3.239 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -7.150 1.968 3.112 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -8.575 2.143 2.061 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -8.871 -0.868 1.479 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.957 0.379 0.213 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.790 -0.956 0.067 1.00 1.00 H new ATOM 99 N CYS A 8 -4.321 1.888 1.584 1.00 1.00 N ATOM 100 CA CYS A 8 -3.357 2.702 2.303 1.00 1.00 C ATOM 101 C CYS A 8 -2.709 3.700 1.352 1.00 1.00 C ATOM 102 O CYS A 8 -2.458 4.848 1.716 1.00 1.00 O ATOM 103 CB CYS A 8 -2.309 1.794 2.966 1.00 1.00 C ATOM 104 SG CYS A 8 -0.593 2.408 2.924 1.00 1.00 S ATOM 0 H CYS A 8 -3.985 0.957 1.336 1.00 1.00 H new ATOM 0 HA CYS A 8 -3.862 3.267 3.087 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -2.595 1.639 4.006 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -2.339 0.819 2.479 1.00 1.00 H new ATOM 109 N ILE A 9 -2.462 3.258 0.123 1.00 1.00 N ATOM 110 CA ILE A 9 -1.864 4.119 -0.885 1.00 1.00 C ATOM 111 C ILE A 9 -2.746 5.338 -1.117 1.00 1.00 C ATOM 112 O ILE A 9 -2.269 6.472 -1.123 1.00 1.00 O ATOM 113 CB ILE A 9 -1.634 3.360 -2.213 1.00 1.00 C ATOM 114 CG1 ILE A 9 -0.241 2.737 -2.214 1.00 1.00 C ATOM 115 CG2 ILE A 9 -1.803 4.279 -3.418 1.00 1.00 C ATOM 116 CD1 ILE A 9 -0.199 1.357 -2.824 1.00 1.00 C ATOM 0 H ILE A 9 -2.667 2.311 -0.196 1.00 1.00 H new ATOM 0 HA ILE A 9 -0.891 4.445 -0.518 1.00 1.00 H new ATOM 0 HB ILE A 9 -2.384 2.573 -2.291 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.439 3.389 -2.762 1.00 1.00 H new ATOM 0 HG13 ILE A 9 0.125 2.684 -1.189 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -1.634 3.713 -4.334 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -2.813 4.688 -3.425 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -1.082 5.094 -3.358 1.00 1.00 H new ATOM 0 HD11 ILE A 9 0.822 0.976 -2.791 1.00 1.00 H new ATOM 0 HD12 ILE A 9 -0.854 0.691 -2.262 1.00 1.00 H new ATOM 0 HD13 ILE A 9 -0.535 1.407 -3.860 1.00 1.00 H new ATOM 128 N GLN A 10 -4.042 5.100 -1.293 1.00 1.00 N ATOM 129 CA GLN A 10 -4.985 6.189 -1.507 1.00 1.00 C ATOM 130 C GLN A 10 -4.984 7.147 -0.317 1.00 1.00 C ATOM 131 O GLN A 10 -5.407 8.296 -0.435 1.00 1.00 O ATOM 132 CB GLN A 10 -6.389 5.647 -1.744 1.00 1.00 C ATOM 133 CG GLN A 10 -6.818 4.660 -0.689 1.00 1.00 C ATOM 134 CD GLN A 10 -8.282 4.282 -0.794 1.00 1.00 C ATOM 135 OE1 GLN A 10 -8.813 4.109 -1.892 1.00 1.00 O ATOM 136 NE2 GLN A 10 -8.943 4.150 0.349 1.00 1.00 N ATOM 0 H GLN A 10 -4.460 4.169 -1.292 1.00 1.00 H new ATOM 0 HA GLN A 10 -4.670 6.738 -2.394 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -7.095 6.477 -1.768 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -6.428 5.167 -2.722 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -6.209 3.760 -0.772 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -6.627 5.084 0.297 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -8.463 4.303 1.236 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -9.931 3.896 0.340 1.00 1.00 H new ATOM 145 N HIS A 11 -4.504 6.665 0.829 1.00 1.00 N ATOM 146 CA HIS A 11 -4.446 7.479 2.038 1.00 1.00 C ATOM 147 C HIS A 11 -3.101 8.189 2.158 1.00 1.00 C ATOM 148 O HIS A 11 -3.035 9.418 2.180 1.00 1.00 O ATOM 149 CB HIS A 11 -4.685 6.612 3.275 1.00 1.00 C ATOM 150 CG HIS A 11 -6.100 6.142 3.414 1.00 1.00 C ATOM 151 ND1 HIS A 11 -6.590 5.562 4.565 1.00 1.00 N ATOM 152 CD2 HIS A 11 -7.134 6.169 2.539 1.00 1.00 C ATOM 153 CE1 HIS A 11 -7.863 5.252 4.392 1.00 1.00 C ATOM 154 NE2 HIS A 11 -8.217 5.612 3.172 1.00 1.00 N ATOM 0 H HIS A 11 -4.150 5.715 0.943 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.230 8.233 1.971 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.026 5.745 3.234 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.410 7.179 4.164 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -7.110 6.557 1.531 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -8.505 4.784 5.124 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -9.145 5.495 2.766 1.00 1.00 H new ATOM 163 N THR A 12 -2.035 7.405 2.243 1.00 1.00 N ATOM 164 CA THR A 12 -0.686 7.952 2.370 1.00 1.00 C ATOM 165 C THR A 12 -0.075 8.227 1.005 1.00 1.00 C ATOM 166 O THR A 12 0.454 9.310 0.752 1.00 1.00 O ATOM 167 CB THR A 12 0.206 6.990 3.161 1.00 1.00 C ATOM 168 OG1 THR A 12 1.420 7.619 3.528 1.00 1.00 O ATOM 169 CG2 THR A 12 0.554 5.717 2.418 1.00 1.00 C ATOM 0 H THR A 12 -2.076 6.386 2.227 1.00 1.00 H new ATOM 0 HA THR A 12 -0.756 8.897 2.909 1.00 1.00 H new ATOM 0 HB THR A 12 -0.385 6.719 4.036 1.00 1.00 H new ATOM 0 HG1 THR A 12 1.975 6.989 4.033 1.00 1.00 H new ATOM 0 HG21 THR A 12 1.187 5.091 3.046 1.00 1.00 H new ATOM 0 HG22 THR A 12 -0.361 5.177 2.173 1.00 1.00 H new ATOM 0 HG23 THR A 12 1.086 5.966 1.500 1.00 1.00 H new ATOM 177 N GLY A 13 -0.148 7.235 0.134 1.00 1.00 N ATOM 178 CA GLY A 13 0.400 7.370 -1.195 1.00 1.00 C ATOM 179 C GLY A 13 1.700 6.612 -1.363 1.00 1.00 C ATOM 180 O GLY A 13 1.984 6.087 -2.438 1.00 1.00 O ATOM 0 H GLY A 13 -0.581 6.332 0.327 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.326 7.007 -1.923 1.00 1.00 H new ATOM 0 HA3 GLY A 13 0.567 8.425 -1.411 1.00 1.00 H new ATOM 184 N ASP A 14 2.493 6.554 -0.297 1.00 1.00 N ATOM 185 CA ASP A 14 3.769 5.850 -0.338 1.00 1.00 C ATOM 186 C ASP A 14 3.558 4.366 -0.596 1.00 1.00 C ATOM 187 O ASP A 14 3.463 3.550 0.328 1.00 1.00 O ATOM 188 CB ASP A 14 4.535 6.067 0.956 1.00 1.00 C ATOM 189 CG ASP A 14 6.026 5.857 0.790 1.00 1.00 C ATOM 190 OD1 ASP A 14 6.416 4.893 0.099 1.00 1.00 O ATOM 191 OD2 ASP A 14 6.805 6.657 1.350 1.00 1.00 O ATOM 0 H ASP A 14 2.275 6.984 0.602 1.00 1.00 H new ATOM 0 HA ASP A 14 4.359 6.255 -1.160 1.00 1.00 H new ATOM 0 HB2 ASP A 14 4.352 7.079 1.317 1.00 1.00 H new ATOM 0 HB3 ASP A 14 4.158 5.384 1.717 1.00 1.00 H new ATOM 196 N VAL A 15 3.482 4.037 -1.874 1.00 1.00 N ATOM 197 CA VAL A 15 3.274 2.669 -2.318 1.00 1.00 C ATOM 198 C VAL A 15 4.334 1.730 -1.763 1.00 1.00 C ATOM 199 O VAL A 15 4.051 0.903 -0.901 1.00 1.00 O ATOM 200 CB VAL A 15 3.276 2.586 -3.852 1.00 1.00 C ATOM 201 CG1 VAL A 15 3.078 1.152 -4.324 1.00 1.00 C ATOM 202 CG2 VAL A 15 2.210 3.498 -4.439 1.00 1.00 C ATOM 0 H VAL A 15 3.563 4.712 -2.635 1.00 1.00 H new ATOM 0 HA VAL A 15 2.301 2.357 -1.939 1.00 1.00 H new ATOM 0 HB VAL A 15 4.250 2.923 -4.206 1.00 1.00 H new ATOM 0 HG11 VAL A 15 3.084 1.124 -5.414 1.00 1.00 H new ATOM 0 HG12 VAL A 15 3.885 0.528 -3.940 1.00 1.00 H new ATOM 0 HG13 VAL A 15 2.123 0.776 -3.956 1.00 1.00 H new ATOM 0 HG21 VAL A 15 2.227 3.425 -5.526 1.00 1.00 H new ATOM 0 HG22 VAL A 15 1.230 3.196 -4.071 1.00 1.00 H new ATOM 0 HG23 VAL A 15 2.408 4.528 -4.141 1.00 1.00 H new ATOM 212 N LYS A 16 5.552 1.860 -2.271 1.00 1.00 N ATOM 213 CA LYS A 16 6.662 1.016 -1.834 1.00 1.00 C ATOM 214 C LYS A 16 6.711 0.906 -0.315 1.00 1.00 C ATOM 215 O LYS A 16 7.120 -0.119 0.230 1.00 1.00 O ATOM 216 CB LYS A 16 7.989 1.567 -2.361 1.00 1.00 C ATOM 217 CG LYS A 16 8.135 3.070 -2.182 1.00 1.00 C ATOM 218 CD LYS A 16 9.563 3.452 -1.828 1.00 1.00 C ATOM 219 CE LYS A 16 9.630 4.831 -1.193 1.00 1.00 C ATOM 220 NZ LYS A 16 9.739 4.756 0.290 1.00 1.00 N ATOM 0 H LYS A 16 5.799 2.542 -2.988 1.00 1.00 H new ATOM 0 HA LYS A 16 6.501 0.018 -2.242 1.00 1.00 H new ATOM 0 HB2 LYS A 16 8.810 1.066 -1.848 1.00 1.00 H new ATOM 0 HB3 LYS A 16 8.079 1.325 -3.420 1.00 1.00 H new ATOM 0 HG2 LYS A 16 7.838 3.577 -3.100 1.00 1.00 H new ATOM 0 HG3 LYS A 16 7.460 3.411 -1.397 1.00 1.00 H new ATOM 0 HD2 LYS A 16 9.979 2.714 -1.142 1.00 1.00 H new ATOM 0 HD3 LYS A 16 10.179 3.434 -2.727 1.00 1.00 H new ATOM 0 HE2 LYS A 16 10.487 5.373 -1.593 1.00 1.00 H new ATOM 0 HE3 LYS A 16 8.739 5.398 -1.463 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 9.782 5.718 0.684 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 8.909 4.261 0.675 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 10.602 4.237 0.549 1.00 1.00 H new ATOM 234 N ALA A 17 6.285 1.964 0.367 1.00 1.00 N ATOM 235 CA ALA A 17 6.281 1.968 1.821 1.00 1.00 C ATOM 236 C ALA A 17 5.294 0.947 2.360 1.00 1.00 C ATOM 237 O ALA A 17 5.663 0.072 3.144 1.00 1.00 O ATOM 238 CB ALA A 17 5.956 3.354 2.353 1.00 1.00 C ATOM 0 H ALA A 17 5.941 2.823 -0.062 1.00 1.00 H new ATOM 0 HA ALA A 17 7.279 1.693 2.163 1.00 1.00 H new ATOM 0 HB1 ALA A 17 5.958 3.335 3.443 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.705 4.064 2.001 1.00 1.00 H new ATOM 0 HB3 ALA A 17 4.972 3.659 1.997 1.00 1.00 H new ATOM 244 N CYS A 18 4.042 1.048 1.931 1.00 1.00 N ATOM 245 CA CYS A 18 3.025 0.107 2.380 1.00 1.00 C ATOM 246 C CYS A 18 3.286 -1.276 1.803 1.00 1.00 C ATOM 247 O CYS A 18 2.935 -2.291 2.402 1.00 1.00 O ATOM 248 CB CYS A 18 1.636 0.578 1.968 1.00 1.00 C ATOM 249 SG CYS A 18 0.486 0.750 3.369 1.00 1.00 S ATOM 0 H CYS A 18 3.710 1.761 1.282 1.00 1.00 H new ATOM 0 HA CYS A 18 3.073 0.055 3.468 1.00 1.00 H new ATOM 0 HB2 CYS A 18 1.722 1.538 1.458 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.219 -0.128 1.250 1.00 1.00 H new ATOM 254 N GLU A 19 3.902 -1.299 0.632 1.00 1.00 N ATOM 255 CA GLU A 19 4.220 -2.550 -0.049 1.00 1.00 C ATOM 256 C GLU A 19 5.003 -3.484 0.865 1.00 1.00 C ATOM 257 O GLU A 19 4.717 -4.679 0.945 1.00 1.00 O ATOM 258 CB GLU A 19 5.021 -2.270 -1.314 1.00 1.00 C ATOM 259 CG GLU A 19 4.198 -1.692 -2.439 1.00 1.00 C ATOM 260 CD GLU A 19 4.290 -2.503 -3.716 1.00 1.00 C ATOM 261 OE1 GLU A 19 5.208 -2.240 -4.521 1.00 1.00 O ATOM 262 OE2 GLU A 19 3.446 -3.403 -3.911 1.00 1.00 O ATOM 0 H GLU A 19 4.194 -0.462 0.128 1.00 1.00 H new ATOM 0 HA GLU A 19 3.283 -3.038 -0.318 1.00 1.00 H new ATOM 0 HB2 GLU A 19 5.830 -1.579 -1.076 1.00 1.00 H new ATOM 0 HB3 GLU A 19 5.483 -3.197 -1.653 1.00 1.00 H new ATOM 0 HG2 GLU A 19 3.155 -1.633 -2.126 1.00 1.00 H new ATOM 0 HG3 GLU A 19 4.529 -0.673 -2.638 1.00 1.00 H new ATOM 269 N GLU A 20 5.993 -2.928 1.552 1.00 1.00 N ATOM 270 CA GLU A 20 6.823 -3.708 2.465 1.00 1.00 C ATOM 271 C GLU A 20 6.271 -3.659 3.886 1.00 1.00 C ATOM 272 O GLU A 20 6.392 -4.622 4.644 1.00 1.00 O ATOM 273 CB GLU A 20 8.262 -3.198 2.450 1.00 1.00 C ATOM 274 CG GLU A 20 8.362 -1.687 2.483 1.00 1.00 C ATOM 275 CD GLU A 20 9.473 -1.192 3.388 1.00 1.00 C ATOM 276 OE1 GLU A 20 10.611 -1.032 2.898 1.00 1.00 O ATOM 277 OE2 GLU A 20 9.205 -0.963 4.586 1.00 1.00 O ATOM 0 H GLU A 20 6.242 -1.940 1.495 1.00 1.00 H new ATOM 0 HA GLU A 20 6.809 -4.743 2.124 1.00 1.00 H new ATOM 0 HB2 GLU A 20 8.795 -3.609 3.307 1.00 1.00 H new ATOM 0 HB3 GLU A 20 8.762 -3.569 1.556 1.00 1.00 H new ATOM 0 HG2 GLU A 20 8.531 -1.316 1.472 1.00 1.00 H new ATOM 0 HG3 GLU A 20 7.412 -1.272 2.820 1.00 1.00 H new ATOM 284 N ALA A 21 5.663 -2.531 4.242 1.00 1.00 N ATOM 285 CA ALA A 21 5.094 -2.356 5.572 1.00 1.00 C ATOM 286 C ALA A 21 3.829 -3.191 5.751 1.00 1.00 C ATOM 287 O ALA A 21 3.442 -3.514 6.874 1.00 1.00 O ATOM 288 CB ALA A 21 4.796 -0.886 5.828 1.00 1.00 C ATOM 0 H ALA A 21 5.552 -1.725 3.627 1.00 1.00 H new ATOM 0 HA ALA A 21 5.829 -2.702 6.299 1.00 1.00 H new ATOM 0 HB1 ALA A 21 4.371 -0.769 6.825 1.00 1.00 H new ATOM 0 HB2 ALA A 21 5.719 -0.310 5.757 1.00 1.00 H new ATOM 0 HB3 ALA A 21 4.084 -0.524 5.086 1.00 1.00 H new ATOM 294 N CYS A 22 3.187 -3.538 4.640 1.00 1.00 N ATOM 295 CA CYS A 22 1.967 -4.336 4.679 1.00 1.00 C ATOM 296 C CYS A 22 2.269 -5.805 4.397 1.00 1.00 C ATOM 297 O CYS A 22 1.569 -6.696 4.879 1.00 1.00 O ATOM 298 CB CYS A 22 0.948 -3.807 3.667 1.00 1.00 C ATOM 299 SG CYS A 22 -0.626 -4.725 3.652 1.00 1.00 S ATOM 0 H CYS A 22 3.491 -3.279 3.702 1.00 1.00 H new ATOM 0 HA CYS A 22 1.544 -4.256 5.680 1.00 1.00 H new ATOM 0 HB2 CYS A 22 0.744 -2.759 3.886 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.388 -3.844 2.670 1.00 1.00 H new ATOM 304 N GLN A 23 3.314 -6.052 3.613 1.00 1.00 N ATOM 305 CA GLN A 23 3.706 -7.413 3.269 1.00 1.00 C ATOM 306 C GLN A 23 4.882 -7.875 4.125 1.00 1.00 C ATOM 307 O GLN A 23 5.999 -7.353 3.925 1.00 1.00 O ATOM 308 CB GLN A 23 4.076 -7.500 1.787 1.00 1.00 C ATOM 309 CG GLN A 23 2.927 -7.156 0.853 1.00 1.00 C ATOM 310 CD GLN A 23 2.881 -8.053 -0.369 1.00 1.00 C ATOM 311 OE1 GLN A 23 3.203 -7.626 -1.478 1.00 1.00 O ATOM 312 NE2 GLN A 23 2.479 -9.302 -0.170 1.00 1.00 N ATOM 313 OXT GLN A 23 4.676 -8.754 4.988 1.00 1.00 O ATOM 0 H GLN A 23 3.904 -5.327 3.204 1.00 1.00 H new ATOM 0 HA GLN A 23 2.857 -8.068 3.465 1.00 1.00 H new ATOM 0 HB2 GLN A 23 4.909 -6.826 1.589 1.00 1.00 H new ATOM 0 HB3 GLN A 23 4.423 -8.509 1.566 1.00 1.00 H new ATOM 0 HG2 GLN A 23 1.985 -7.239 1.396 1.00 1.00 H new ATOM 0 HG3 GLN A 23 3.021 -6.118 0.534 1.00 1.00 H new ATOM 0 HE21 GLN A 23 2.222 -9.612 0.767 1.00 1.00 H new ATOM 0 HE22 GLN A 23 2.427 -9.952 -0.954 1.00 1.00 H new